2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid

C15H19NO3S — CID 104569524

IUPAC2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C15H19NO3S/c17-14(10-20-11-15(18)19)16-8-6-13(7-9-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyBJKDKTIVIWUOTQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.21
Rot. Bonds5

About 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid

2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid (PubChem CID 104569524) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
PubChem CID104569524
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C15H19NO3S/c17-14(10-20-11-15(18)19)16-8-6-13(7-9-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyBJKDKTIVIWUOTQ-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
CID 120551044
2-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfanylacetamide
CID 60605411
2-(naphthalen-1-ylmethylsulfanyl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 58465410
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetamide
CID 39580438
2-anilino-1-(4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119703042
4-phenylpiperidine-1-carbothioic S-acid
CID 174725157
1-(4-phenylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 22355892
3-hydroxy-3-phenyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 110024551
2-(4-methylpiperazin-1-yl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 141171395
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetamide
CID 39580463
3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one
CID 72708672
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid (CID 104569524) is 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid?
The InChIKey is BJKDKTIVIWUOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(10-20-11-15(18)19)16-8-6-13(7-9-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19).
What are the key properties of 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid has a molecular weight of 293.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).